biblio
, “Selective CO2 and H-2 adsorption in a chiral magnesium-based metal organic framework (Mg-MOF) with open metal sites”, Journal of Materials Chemistry, vol. 20, no. 41, pp. 9073-9080, 2010.
, “Assembly of polyethyleneimine in the hexagonal mesophase of nonionic surfactant: effect of pH and temperature”, Journal of Physical Chemistry B, vol. 115, no. 29, pp. 9059-9069, 2011.
, “Early stages of unwinding of zwitterionic alpha-helical homopolymeric peptides”, Chemical Physics Letters, vol. 514, no. 4-6, pp. 330-335, 2011.
, “Headgroup mediated water insertion into the DPPC billayer: a molecular dynamics study”, Journal of Physical Chemistry B, vol. 115, no. 12, pp. 3155-3163, 2011.
, “Structure and gas sorption behavior of a new three dimensional porous magnesium formate”, Inorganic Chemistry, vol. 50, no. 4, pp. 1392-1401, 2011.
, “Distinctions in early stage unwinding mechanisms of zwitterionic, capped, and neutral forms of different alpha-helical homopolymeric peptides”, Journal of Physical Chemistry B, vol. 116, no. 16, pp. 4731-4740, 2012.
, “Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell”, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7357-7366, 2012.
, “Structural, dynamical, and thermodynamical properties of carbon nanotube polycarbonate composites: a molecular dynamics study”, Journal of Physical Chemistry B, vol. 116, no. 10, pp. 3083-3091, 2012.
, “Characterization of conformation and interaction of gene delivery vector polyethylenimine with phospholipid bilayer at different protonation state”, Biomacromolecules, vol. 14, no. 10, pp. 3759-3768, 2013.
, “Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study”, Journal of Molecular Modeling, vol. 19, no. 1, pp. 109-118, 2013.
, “Evidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole”, Journal of Chemical Physics, vol. 139, no. 15, p. 154701, 2013.
, “Heat transfer calculations for decomposition of structure i methane hydrates by molecular dynamics simulation”, Journal of Physical Chemistry C, vol. 117, no. 23, pp. 12172-12182, 2013.
, “Is it possible to change wettability of hydrophilic surface by changing its roughness?”, Journal of Physical Chemistry Letters, vol. 4, no. 21, pp. 3692-3697, 2013.
, “Morphology and dynamics of carbon nanotube in polycarbonate carbon nanotube composite from dissipative particle dynamics simulation”, Macromolecules, vol. 46, no. 9, pp. 3631-3638, 2013.
, “Structural and dynamical properties of polyethylenimine in explicit water at different protonation states: a molecular dynamics study”, Soft Matter, vol. 9, no. 7, pp. 2269-2281, 2013.
, “Effect of gold nanoparticle on structure and fluidity of lipid membrane”, Plos One, vol. 9, no. 12, p. Article No. : e114152, 2014.
, “Model atomistic protrusions favouring the ordering and retention of water”, Physical Chemistry Chemical Physics, vol. 16, no. 30, pp. 15856-15865, 2014.
, “Vesicle structures from bolaamphiphilic biosurfactants: experimental and molecular dynamics simulation studies on the effect of unsaturation on sophorolipid self-assemblies”, Chemistry-A European Journal, vol. 20, pp. 6246-6250, 2014.
, “Compact polar moieties induce lipid-water systems to form discontinuous reverse micellar phase”, Soft Matter, vol. 11, no. 27, pp. 5417-5424, 2015.
, “Methane hydrate formation in a test sediment of sand and clay at various levels of water saturation”, Canadian Journal of Chemistry, vol. 93, no. 8, pp. 874-881, 2015.
, “Molecular dynamics study of model SI clathrate hydrates: the effect of guest size and guest-water interaction on decomposition kinetics”, Physical Chemistry Chemical Physics, vol. 17, no. 14, pp. 9509-9518, 2015.
, “Propensity of self-assembled leucine-lysine diblock copolymeric alpha-helical peptides to remain in parallel and antiparallel alignments in water”, Journal of Physical Chemistry B, vol. 119, no. 30, pp. 9520-9531, 2015.
, “Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations”, Physical Chemistry Chemical Physics, vol. 17, no. 45, pp. 30551-30559, 2015.
, “Self-assembly of phospholipids on flat supports”, Physical Chemistry Chemical Physics, vol. 17, no. 46, pp. 31152-31160, 2015.
, “Structure of nanorod assembly in the gyroid phase of diblock copolymer”, Journal of Physical Chemistry B, vol. 119, no. 22, pp. 6803-6812, 2015.
, “Effect of polyvinylpyrrolidone at methane hydrate-liquid water interface. application in flow assurance and natural gas hydrate exploitation”, Fuel, vol. 186, pp. 613-622, 2016.
, “Free energy of bare and capped gold nanoparticles permeating through a lipid bilayer”, Chemphyschem, vol. 17, no. 21, pp. 3504-3514, 2016.
, “Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation”, Journal of Molecular Modeling, vol. 22, no. 3, p. 54, 2016.
, “Scalability of coarse-grained potentials generated from iterative boltzmann inversion forpolymers: case study on polycarbonates”, Macromolecular Theory and Simulations, vol. 25, no. 3, pp. 274-286, 2016.
, “Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells”, RSC Advances, vol. 6, no. 10, pp. 8211-8221, 2016.
, “Structural insight into self assembly of sophorolipids: a molecular dynamics simulation study”, Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, vol. 230, no. 5-7, pp. 819-836, 2016.
, “Transferability of different classical force fields for right and left handed alpha-helices constructed from enantiomeric amino acids”, Physical Chemistry Chemical Physics, vol. 18, no. 7, pp. 5550-5563, 2016.
, “Validation of force fields of rubber through glass-transition temperature calculation by microsecond atomic-scale molecular dynamics simulation”, Journal of Physical Chemistry B, vol. 120, no. 7, pp. 1367-1379, 2016.
, “Drug-triggered self-assembly of linear polymer into nanoparticles for simultaneous delivery of hydrophobic and hydrophilic drugs in breast cancer cells”, ACS Omega, vol. 2, no. 12, pp. 8730-8740, 2017.
, “Effect of shape of protrusions and roughness on the hydrophilicity of a surface”, Chemical Physics Letters, vol. 658, pp. 34-39, 2017.
, “Self-exfoliated guanidinium-based ionic covalent organic nanosheets (iCONs)”, Journal of the American Chemical Society, vol. 138, no. 8, pp. 2823-2828, 2017.
, “Effect of sodium dodecyl sulfate surfactant on methane hydrate formation: a molecular dynamics study”, Journal of Physical Chemistry B, vol. 122, no. 25, pp. 6536-6542, 2018.
, “Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol”, Soft Matter, vol. 14, pp. 2339-2345, 2018.
, “Molecular view of CO2 capture by polyethylenimine: role of structural and dynamical heterogeneity”, Langmuir, vol. 34, no. 17, pp. 5138-5148, 2018.
, “Phase diagram of self-assembled sophorolipid morphologies from mesoscale simulations”, Journal of Molecular Liquids, vol. 254, pp. 198-207, 2018.
, “Comparison of different water models for melting point calculation of methane hydrate using molecular dynamics simulations”, Chemical Physics, vol. 516, pp. 6-14, 2019.
, “Impact of plasticizer addition on molecular properties of polybutadiene rubber and its manifestations to glass transition temperature”, Macromolecular Theory and Simulations, vol. 28, no. 4, p. 1900003, 2019.
, “Methane recovery from marine gas hydrates: a bench scale study in presence of low dosage benign additives”, Applied Energy, vol. 253, p. 113566, 2019.
, “Molecular dynamics study on growth of carbon dioxide and methane hydrate from a seed crystal”, Chinese Journal of Chemical Engineering, vol. 27, no. 9, pp. 2074-2080, 2019.
, “Glass transition temperature of polybutadiene and polyisoprene from high temperature segmental relaxation correlation using molecular dynamics”, Soft Materials, vol. 18, no. 2-3, pp. 290-296, 2020.